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Total energy calculations for systems with magnetic and chemical disorder
Department of Neutron Research, Ångström Laboratory, Uppsala University.ORCID-id: 0000-0002-2381-3309
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0003-2832-3293
Vise andre og tillknytning
2006 (engelsk)Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 35, nr 1, s. 1-5Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The accuracy of the exact muffin-tin orbitals method combined with the coherent potential approximation (EMTO-CPA) for total energy calculations for systems with magnetic and chemical disorder, which is present simultaneously, is investigated. The mixing enthalpy of ordered, as well as disordered FeCo, FeNi, and FeCu equiatomic ferromagnetic alloys is calculated with the EMTO-CPA method and with the full-potential projector augmented wave (PAW) method. The results are compared and found to be in excellent agreement with each other. The EMTO-CPA method, in combination with disordered local moment model, is then applied to calculate the mixing enthalpy of the random paramagnetic face-centered cubic (fcc) FeCo alloy, as well as body-centered cubic (bcc) FeCr and FeV alloys over the whole concentration range. The results are compared with experimental data and a very good agreement is found again.

sted, utgiver, år, opplag, sider
2006. Vol. 35, nr 1, s. 1-5
Emneord [en]
exact muffin-tin orbitals method, coherent potential approximation, mixing energies, local moments disorder, coherent-potential-approximation, ground-state properties, wave basis-set, ab-initio, alloys, metals, cu, ni
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Identifikatorer
URN: urn:nbn:se:kth:diva-15344DOI: 10.1016/j.commatsci.2005.04.001ISI: 000232455000001Scopus ID: 2-s2.0-25144438541OAI: oai:DiVA.org:kth-15344DiVA, id: diva2:333385
Merknad
QC 20100525 QC 20120123Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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